methyl (2S,4S)-4-(4-tert-butyl-2-methylphenoxy)pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47474
• Molecular Formular: C17H26ClNO3
• Molecular Mass: 327.84624
• Monoisotopic Mass: 327.16012138
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1C)C(C)(C)C
• Canonical SMILES: COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1C)C(C)(C)C.Cl
• InChI: InChI=1S/C17H25NO3.ClH/c1-11-8-12(17(2,3)4)6-7-15(11)21-13-9-14(18-10-13)16(19)20-5;/h6-8,13-14,18H,9-10H2,1-5H3;1H/t13-,14-;/m0./s1
• InChIKey: CDKJFDLXDBLWNI-IODNYQNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(4-tert-butyl-2-methylphenoxy)pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-(4-tert-butyl-2-methylphenoxy)pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[4-(tert-butyl)-2-methylphenoxy]-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561332
• PubChem SID: 162052237
• PubChem CID: 56831366

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2049031
• LogD (pH = 7.4): 3.2357259
• Log P: 3.2936842
• Molar Refractivity: 82.1183 cm^3
• Polarizability: 32.666748 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false